10436340 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 20 22 22 23 24 24 25 25 26 26 27 27 27 28 28 28 29 30 30 31 31 32 32 32 33 34 34 35 35 36 36 37 21 29 6 7 8 6 10 16 14 27 28 21 26 32 11 9 38 39 15 40 41 14 42 43 12 17 13 44 13 19 18 45 46 20 47 48 24 25 22 49 21 50 23 51 52 53 54 23 55 56 30 57 31 58 29 34 59 60 61 62 63 64 35 33 65 33 66 67 68 69 70 36 71 37 72 37 73 74 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 18 13 50 21 5 1 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 5.6351 6.3981 4.666 9.8622 6.4398 5.5321 7.2641 6.3981 8.1301 3.8 5.5321 3.8 4.666 8.9962 7.2641 4.666 2.9061 4.666 2.9061 7.2641 5.5321 2 2 3.8 5.5321 7.1069 10.7282 9.8622 6.6069 3.8 5.5321 6.6461 4.666 8.1069 7.1069 8.6069 8.1069 7.6626 6.8656 5.7875 6.186 7.7316 8.5287 6.069 9.3947 8.5976 7.8747 7.4762 2.9132 4.1291 2.9132 6.6441 7.2641 7.8841 1.4643 1.4643 3.2631 6.069 11.0382 11.2651 10.4182 9.2422 9.8622 10.4822 3.2631 6.069 6.0394 6.7739 7.2527 4.666 8.4169 6.7969 9.2269 8.4169 3.2068 -1.282 -1.282 -1.282 1.8129 -0.782 -0.782 -2.282 -1.282 -0.782 0.218 0.218 0.718 -0.782 -2.782 -2.282 -1.3166 1.718 0.7527 -3.782 2.218 -0.8028 0.2388 -2.782 -2.782 2.5499 -0.782 -2.282 3.416 -3.782 -3.782 0.8344 -4.282 2.5499 4.282 3.416 4.282 -0.307 -0.307 -2.1743 -2.8646 -1.7569 -1.7569 0.528 -0.307 -0.307 -2.8896 -2.1994 -1.9366 2.028 1.3726 -3.782 -4.402 -3.782 -1.1149 0.5509 -2.472 -2.472 -1.3189 -0.472 -0.245 -2.282 -2.902 -2.282 -4.092 -4.092 0.7065 0.2277 0.9623 -4.902 2.013 4.8189 3.416 4.8189 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 6 10 10 11 12 12 16 16 17 19 22 24 25 26 26 29 30 31 34 35 36 6 10 11 12 17 13 13 19 24 25 22 23 23 30 31 29 34 35 33 33 36 37 37 1 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 734 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F80004000000000000000000000000001600000003C60C1000000000058B1F400001C04000000000C08C15E0433F1F30C1008A00326626400828029610A3009983C3864988820E2E0D991842008688002C8C8271080C00E80000000000201000000000000040200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyl-N'-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenyl-quinolin-1-ium-2-yl]-N'-propyl-propane-1,3-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyl-N'-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenyl-2-quinolin-1-iumyl]-N'-propylpropane-1,3-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>,<I>N</I>-dimethyl-<I>N</I>&apos;-[4-[(<I>E</I>)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-<I>N</I>&apos;-propylpropane-1,3-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyl-N'-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N'-propylpropane-1,3-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyl-N'-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenyl-quinolin-1-ium-2-yl]-N'-propyl-propane-1,3-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl-[3-[[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenyl-quinolin-1-ium-2-yl]-propyl-amino]propyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C32H37N4S/c1-5-20-35(22-13-21-33(2)3)31-23-25(24-32-34(4)29-18-11-12-19-30(29)37-32)27-16-9-10-17-28(27)36(31)26-14-7-6-8-15-26/h6-12,14-19,23-24H,5,13,20-22H2,1-4H3/q+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CGNLCCVKSWNSDG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 8.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 509.27389337 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C32H37N4S+ Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 509.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCN(CCCN(C)C)C1=[N+](C2=CC=CC=C2C(=C1)C=C3N(C4=CC=CC=C4S3)C)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCN(CCCN(C)C)C1=[N+](C2=CC=CC=C2C(=C1)/C=C/3\N(C4=CC=CC=C4S3)C)C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 38.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 509.27389337 37 0 0 0 1 1 0 0 1 -1